2-methoxy-1-[4-[5-(trifluoromethyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]piperidin-1-yl]ethanone

C16H18F3N3O2 — CID 95850242

About 2-methoxy-1-[4-[5-(trifluoromethyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]piperidin-1-yl]ethanone

2-methoxy-1-[4-[5-(trifluoromethyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]piperidin-1-yl]ethanone (PubChem CID 95850242) has the molecular formula C16H18F3N3O2 and a molecular weight of 341.33 g/mol. Its IUPAC name is 2-methoxy-1-[4-[5-(trifluoromethyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]piperidin-1-yl]ethanone.

Molecular Properties

• Compound Name: 2-methoxy-1-[4-[5-(trifluoromethyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]piperidin-1-yl]ethanone
• PubChem CID: 95850242
• Molecular Formula: C16H18F3N3O2
• Molecular Weight: 341.33 g/mol
• Exact Mass: 341.14
• IUPAC Name: 2-methoxy-1-[4-[5-(trifluoromethyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]piperidin-1-yl]ethanone
• SMILES: COCC(=O)N1CCC(c2cc3nc(C(F)(F)F)ccc3[nH]2)CC1
• InChI: InChI=1S/C16H18F3N3O2/c1-24-9-15(23)22-6-4-10(5-7-22)12-8-13-11(20-12)2-3-14(21-13)16(17,18)19/h2-3,8,10,20H,4-7,9H2,1H3
• InChIKey: AALXDGMWKIXGSE-UHFFFAOYSA-N
• XLogP: 2.93
• TPSA: 58.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	341.33
LogP ≤ 5	2.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-1-[4-[5-(trifluoromethyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]piperidin-1-yl]ethanone?

The IUPAC name of 2-methoxy-1-[4-[5-(trifluoromethyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]piperidin-1-yl]ethanone (CID 95850242) is 2-methoxy-1-[4-[5-(trifluoromethyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]piperidin-1-yl]ethanone.

What is the SMILES notation for 2-methoxy-1-[4-[5-(trifluoromethyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]piperidin-1-yl]ethanone?

The canonical SMILES for 2-methoxy-1-[4-[5-(trifluoromethyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]piperidin-1-yl]ethanone is COCC(=O)N1CCC(c2cc3nc(C(F)(F)F)ccc3[nH]2)CC1.

What is the InChIKey of 2-methoxy-1-[4-[5-(trifluoromethyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]piperidin-1-yl]ethanone?

The InChIKey is AALXDGMWKIXGSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F3N3O2/c1-24-9-15(23)22-6-4-10(5-7-22)12-8-13-11(20-12)2-3-14(21-13)16(17,18)19/h2-3,8,10,20H,4-7,9H2,1H3.

What are the key properties of 2-methoxy-1-[4-[5-(trifluoromethyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]piperidin-1-yl]ethanone?

2-methoxy-1-[4-[5-(trifluoromethyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]piperidin-1-yl]ethanone has a molecular weight of 341.33 g/mol, XLogP of 2.93, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methoxy-1-[4-[5-(trifluoromethyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]piperidin-1-yl]ethanone is sourced from PubChem (CID 95850242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).